D-B-A分子整流特性的端基效应

郭超; 张振华; 潘金波; 张俊俊

doi:10.7498/aps.60.117303

摘要

利用密度泛函理论和非平衡格林函数方法,研究了基于同一D-B-A分子在改变端基后形成的4个不同的分子器件的电子输运特性及整流效果.研究表明:端基的改变,能明显影响分子器件的整流效果,这是因为端基能影响分子与电极的耦合程度,从而改变了分子轨道的离域性,进而影响分子的电子输运特性及整流效果.更有趣的是,由于分子轨道HOMO和LUMO随偏压极性不同的非对称移动,导致整流器的整流方向与Aviram和Ratner分子整流器相反.

关键词:

Abstract

Using the density-functional theory and the non-equilibrium Greens function method, we investigate the electronic transport properties and rectifying performances of four different molecular devices based on different end groups from the same D-B-A molecule. The results show that the end groups can significantly affect the rectifying performances of such molecular rectifiers, because the end groups can influence the coupling effects between the molecule and the electrodes, thus changing the delocalization of molecular orbitals, and further changing their transport properties and rectifying performances. More interestingly, it is found that the rectifying directions and working mechanism for all of our studied systems are in disagreement with ones proposed originally by Aviram and Ratner. This property can be rationalized through the asymmetric shift of molecular levels under biases of different polarities.

Keywords:

作者及机构信息

1.
长沙理工大学物理与电子科学学院,长沙 410004

基金项目: 国家自然科学基金(批准号:61071015, 60771059)、湖南省教育厅科技项目(批准号:08A005)和湖南省研究生科研创新项目(批准号:CX2011B367)资助的课题.

Authors and contacts

1.
School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410004, China

参考文献

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施引文献

[1]	Stephane L, Christophe K, Christophe D, Guy A, Dominique V 2003 Nano Lett. 3 741
[2]
[3]	Oleynik I I, Kozhushner M A, Posvyanskii V S, Yu L 2006 Phys. Rev.Lett. 96 096803
[4]
[5]	Deng X Q, Zhou J C, Zhang Z H 2010 Acta Phys. Sin. 59 2714 (in Chinese) [邓小清、周继承、张振华 2010 59 2714]
[6]
[7]	Deng X Q, Zhou J C, Zhang Z H, Tang G P, Qiu M 2009 Appl. Phys. Lett. 95 103113
[8]	Deng X Q, Zhou J C, Zhang Z H, Qiu M, Tang G P 2009 Appl. Phys. Lett. 95 163109
[9]
[10]
[11]	Pan J B, Zhang Z H, Deng X Q, Qiu M, Guo C 2010 Appl. Phys. Lett.97 203104
[12]
[13]	Pan J B, Zhang Z H, Deng X Q, Qiu M, Guo C 2011 Appl. Phys. Lett. 98 013503
[14]
[15]	Fan Z Q, Chen K Q 2010 Appl. Phys. Lett. 96 053509
[16]
[17]	Guisinger N P, Basu R, Baluch A S, Hersam M C 2004 Nanotechnology 15 452
[18]
[19]	Long M Q, Chen K Q, Wang L L 2007 Appl. Phys. Lett. 91 233512
[20]	Wang Z C, Gu T, Tada T, Watanabe S 2008 Appl. Phys. Lett. 93 152106
[21]
[22]	S J van der Molen, Liao J H, Kudernac T, Agustsson J S, Bernard L, Calame M, Wees B J van, Feringa B L, Schonenberger C 2009 Nano Lett. 9 76
[23]
[24]	Donhauser Z J, Mantooth B A, Kelly L A, Monmell J D 2001 Science 292 2303
[25]
[26]	Ren Y, Chen K Q, Wan Q, Zou B S, Zhang Y 2009 Appl. Phys. Lett. 94 183506
[27]
[28]	Aviram A, Ratner M A 1974 Chem. Phys. Lett. 29 277
[29]
[30]
[31]	Chen B, Metzger R M 1999 J. Phys. Chem. B 103 4447
[32]
[33]	Krzeminski C, Delerue C 2001 Phys. Rev. B 64 085405
[34]	Ford M J,Hoft R C, Mcdonagh A M, Cortie M B 2008 J. Phys.: Conden. Matter 20 374106
[35]
[36]
[37]	Stadler R, Geskin V, Cornil J 2008 J. Phys.: Conden. Matter 20 374105
[38]
[39]	Lenfant S, Krzeminski C, Delerue C, Allan G, Vuillaume D 2003 Nano Lett. 3 741
[40]	Xue Y, Datta S, Hong S, Reifenberger R 1999 Phys. Rev. B 59 R7852
[41]
[42]
[43]	Zou B, Li Z L, Wang C K, Xue Q K 2005 Acta Phys. Sin.54 1341 (in Chinese) [邹斌、李宗良、王传奎、薛其坤 2005 54 1341]
[44]
[45]	Li Z L, Wang C K, Luo Y, Xue Q K 2004 Acta Phys. Sin.53 1490 (in Chinese) [李宗良、王传奎、罗毅、薛其坤 2004 53 1490]
[46]
[47]	Ulrich J, Esrail D, Pontius W, Venkataraman L, Millar D, Doerrer L H 2006 J. Phys. Chem. B 110 2462
[48]	Yin X, Liu H M, Zhao J W 2006 J. Chem. Phys. 125 094711
[49]
[50]
[51]	Xia C J, Fang C F, Hu Z G, Li D M, Liu D S, Jie S J, Zhao M W 2008 Acta Phys. Sin. 57 3148 (in Chinese) [夏蔡娟、房常峰、胡朝贵、李冬梅、刘德胜、解士杰、赵明文 2008 57 3148]
[52]
[53]	Liu H M, Li P, Zhao J W 2008 J. Chem. Phys. 129 224704
[54]
[55]	Zhang Z H, Deng X Q, Tan X Q, Qiu M, Pan J B 2010 Appl. Phys. Lett. 97 183105

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